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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
* 3. Neither the name of the the copyright holder nor the
* names of its contributors may be used to endorse or promote products
* derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
*/
package com.actelion.research.chem.shredder;
import com.actelion.research.chem.StereoMolecule;
import com.actelion.research.util.datamodel.IDCodeCoord;
/**
* Fragment
* Jan 18, 2013 MvK Start implementation
*/
public class Fragment extends IDCodeCoord {
public static final String TAG_FREQUENCY_ONE_PER_MOLECULE = "FrequencyOnePerMolecule";
public static final String TAG_FREQUENCY = "FrequencySumAll";
public static final String TAG_RELATIVE_FREQUNCY = "Relative frequencySumAll";
public static final String TAG_SIZE = "Size fragment";
// This frequency term is only incremented ones per molecule.
private int frequencyOnePerMol;
// This frequency term counts all fragments. One molecule can have several identical fragments.
private int frequencySumAll;
private int size;
private StereoMolecule mol;
public Fragment(String idcode) {
super(idcode);
}
/**
* @param idcode
* @param coordinates
*/
public Fragment(String idcode, String coordinates) {
super(idcode, coordinates);
}
/**
* @return the frequencyOnePermol
*/
public int getFrequencyOnePerMol() {
return frequencyOnePerMol;
}
/**
* @param frequencyOnePerMol the frequencyOnePermol to set
*/
public void setFrequencyOnePerMol(int frequencyOnePerMol) {
this.frequencyOnePerMol = frequencyOnePerMol;
}
/**
* @return the frequency
*/
public int getFrequencySumAll() {
return frequencySumAll;
}
/**
* @param frequency the frequency to set
*/
public void setFrequencySumAll(int frequency) {
this.frequencySumAll = frequency;
}
public void incrementFrequencySumAll() {
this.frequencySumAll++;
}
public void incrementFrequencyOnePerMol() {
this.frequencyOnePerMol++;
}
/**
* @return the size
*/
public int getSize() {
return size;
}
/**
* @param size the size to set
*/
public void setSize(int size) {
this.size = size;
}
public boolean equals(Object o) {
boolean equals = true;
if(!(o instanceof Fragment)){
return false;
}
Fragment f = (Fragment) o;
if(!idcode.equals(f.idcode)){
equals = false;
}
return equals;
}
/**
* @return the mol
*/
public StereoMolecule getMol() {
return mol;
}
/**
* @param mol the mol to set
*/
public void setMol(StereoMolecule mol) {
this.mol = mol;
}
}